MMsINC Database Search


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MMsINC code: MMs01751039

Type: Neutral
Formula: C₁₃H₁₃N₇

SMILES:

[nH]1nc(nc1Nc1nc(cc(n1)C)C)-c1ccncc1

InChI:

InChI=1/C13H13N7/c1-8-7-9(2)16-12(15-8)18-13-17-11(19-20-13)10-3-5-14-6-4-10/h3-7H,1-2H3,(H2,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6233 kcal/mol

Physical Properties
Molecular Weight: 267.296 g/mol	logS: -3.76434	SlogP: 2.01714	Reactive groups: 0

Topological Properties
Globularity: 0.00539408	Sterimol/B1: 1.969	Sterimol/B2: 2.51232	Sterimol/B3: 2.51532
Sterimol/B4: 6.95167	Sterimol/L: 16.3724

Surface and Volume Properties
Accessible surface: 506.362	Positive charged surface: 350.683	Negative charged surface: 155.679	Volume: 253.25
Hydrophobic surface: 373.003	Hydrophilic surface: 133.359

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.