MMsINC Database Search


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MMsINC code: MMs02625651

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

[nH]1nc(c(c1)-c1nc2c(nccc2)cc1)-c1nc(ccc1)C

InChI:

InChI=1/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5063 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -2.93453	SlogP: 3.39032	Reactive groups: 0

Topological Properties
Globularity: 0.138294	Sterimol/B1: 2.18155	Sterimol/B2: 2.83786	Sterimol/B3: 5.04737
Sterimol/B4: 8.47278	Sterimol/L: 12.7184

Surface and Volume Properties
Accessible surface: 498.246	Positive charged surface: 306.909	Negative charged surface: 191.336	Volume: 277.375
Hydrophobic surface: 373.13	Hydrophilic surface: 125.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.