MMsINC Database Search


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MMsINC code: MMs00855191

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(ccc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3453 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.45833	SlogP: 3.86752	Reactive groups: 0

Topological Properties
Globularity: 0.0296977	Sterimol/B1: 2.50434	Sterimol/B2: 3.63513	Sterimol/B3: 4.01924
Sterimol/B4: 5.27741	Sterimol/L: 18.3352

Surface and Volume Properties
Accessible surface: 552.332	Positive charged surface: 344.347	Negative charged surface: 202.123	Volume: 291.625
Hydrophobic surface: 478.025	Hydrophilic surface: 74.307

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.