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MMsINC code: MMs02189887

Type: Tautomer
Formula: C₁₄H₁₅N₅

SMILES:

[nH]1c2ncnc(NC(Cc3ccccc3)C)c2nc1

InChI:

InChI=1/C14H15N5/c1-10(7-11-5-3-2-4-6-11)19-14-12-13(16-8-15-12)17-9-18-14/h2-6,8-10H,7H2,1H3,(H2,15,16,17,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8928 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.73624	SlogP: 2.39597	Reactive groups: 0

Topological Properties
Globularity: 0.205252	Sterimol/B1: 2.20257	Sterimol/B2: 2.74561	Sterimol/B3: 5.17417
Sterimol/B4: 7.97152	Sterimol/L: 12.3117

Surface and Volume Properties
Accessible surface: 481.756	Positive charged surface: 346.827	Negative charged surface: 134.929	Volume: 250.125
Hydrophobic surface: 353.002	Hydrophilic surface: 128.754

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02189886
NANOSIN-ZINC00048043