MMsINC Database Search


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MMsINC code: MMs03807436

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1c(c2ncn(c2nc1N)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15N5/c19-18-21-15(14-9-5-2-6-10-14)16-17(22-18)23(12-20-16)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9229 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.85165	SlogP: 3.3902	Reactive groups: 0

Topological Properties
Globularity: 0.107995	Sterimol/B1: 2.35687	Sterimol/B2: 4.26807	Sterimol/B3: 5.59542
Sterimol/B4: 5.82571	Sterimol/L: 15.3613

Surface and Volume Properties
Accessible surface: 547.705	Positive charged surface: 345.043	Negative charged surface: 198.383	Volume: 292.75
Hydrophobic surface: 427.322	Hydrophilic surface: 120.383

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.