MMsINC Database Search


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MMsINC code: MMs03405715

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

[nH]1c2c(nc1N\N=C(/C)\c1ncc3c(c1)cccc3)cccc2

InChI:

InChI=1/C18H15N5/c1-12(17-10-13-6-2-3-7-14(13)11-19-17)22-23-18-20-15-8-4-5-9-16(15)21-18/h2-11H,1H3,(H2,20,21,23)/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8962 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.10717	SlogP: 3.9472	Reactive groups: 0

Topological Properties
Globularity: 0.0481879	Sterimol/B1: 2.03016	Sterimol/B2: 3.1274	Sterimol/B3: 3.95423
Sterimol/B4: 8.90619	Sterimol/L: 16.3609

Surface and Volume Properties
Accessible surface: 563.618	Positive charged surface: 337.684	Negative charged surface: 216.732	Volume: 294.375
Hydrophobic surface: 473.046	Hydrophilic surface: 90.572

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.