MMsINC Database Search


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MMsINC code: MMs01780410

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O=C(NCC(=O)N\N=C\c1c2c([nH]c1C)cccc2)c1ccncc1

InChI:

InChI=1/C18H17N5O2/c1-12-15(14-4-2-3-5-16(14)22-12)10-21-23-17(24)11-20-18(25)13-6-8-19-9-7-13/h2-10,22H,11H2,1H3,(H,20,25)(H,23,24)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5643 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.05587	SlogP: 1.75142	Reactive groups: 0

Topological Properties
Globularity: 0.00263623	Sterimol/B1: 2.37596	Sterimol/B2: 2.41812	Sterimol/B3: 2.51192
Sterimol/B4: 6.4714	Sterimol/L: 21.1918

Surface and Volume Properties
Accessible surface: 616.942	Positive charged surface: 394.696	Negative charged surface: 216.43	Volume: 317.25
Hydrophobic surface: 448.933	Hydrophilic surface: 168.009

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.