MMsINC Database Search


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MMsINC code: MMs03499703

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)c(ccc2)CC)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C22H23N5O/c1-4-15-7-6-8-18-17(12-23-21(15)18)13-24-26-22(28)16-9-10-20-19(11-16)25-14(3)27(20)5-2/h6-13,23H,4-5H2,1-3H3,(H,26,28)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2433 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.13695	SlogP: 4.43859	Reactive groups: 0

Topological Properties
Globularity: 0.0112035	Sterimol/B1: 2.0169	Sterimol/B2: 3.95125	Sterimol/B3: 4.66022
Sterimol/B4: 4.97891	Sterimol/L: 21.4509

Surface and Volume Properties
Accessible surface: 674.739	Positive charged surface: 413.701	Negative charged surface: 255.48	Volume: 372.5
Hydrophobic surface: 492.976	Hydrophilic surface: 181.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.