MMsINC Database Search


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MMsINC code: MMs00882205

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n12N=C(NCc3ccccc3)C=Cc1nnc2-c1ccccc1

InChI:

InChI=1/C18H15N5/c1-3-7-14(8-4-1)13-19-16-11-12-17-20-21-18(23(17)22-16)15-9-5-2-6-10-15/h1-12H,13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4287 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.17025	SlogP: 3.1897	Reactive groups: 0

Topological Properties
Globularity: 0.0508397	Sterimol/B1: 3.61492	Sterimol/B2: 3.65298	Sterimol/B3: 4.46161
Sterimol/B4: 7.50994	Sterimol/L: 16.1463

Surface and Volume Properties
Accessible surface: 557.92	Positive charged surface: 296.878	Negative charged surface: 261.042	Volume: 296.375
Hydrophobic surface: 481.6	Hydrophilic surface: 76.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.