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MMsINC code: MMs01865994

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C/1N=C2N(N=C3CCCC=C3N2)\C\1=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N5O/c24-17-16(9-11-10-19-13-6-2-1-5-12(11)13)23-18(21-17)20-14-7-3-4-8-15(14)22-23/h1-2,5-7,9-10,19H,3-4,8H2,(H,20,21,24)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.217 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -4.13113	SlogP: 2.734	Reactive groups: 0

Topological Properties
Globularity: 0.0357271	Sterimol/B1: 2.51779	Sterimol/B2: 2.53679	Sterimol/B3: 4.26469
Sterimol/B4: 6.97683	Sterimol/L: 16.5604

Surface and Volume Properties
Accessible surface: 542.167	Positive charged surface: 334.148	Negative charged surface: 203.072	Volume: 292.375
Hydrophobic surface: 375.478	Hydrophilic surface: 166.689

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.