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MMsINC code: MMs03204566

Type: Neutral
Formula: C₁₂H₁₄N₆O₂

SMILES:

O=C1NC(Cc2[nH]cnc2)C(=O)NC1Cc1[nH]cnc1

InChI:

InChI=1/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3472 kcal/mol

Physical Properties
Molecular Weight: 274.284 g/mol	logS: -1.25754	SlogP: -1.09886	Reactive groups: 0

Topological Properties
Globularity: 0.102522	Sterimol/B1: 2.12467	Sterimol/B2: 3.12373	Sterimol/B3: 4.18995
Sterimol/B4: 5.51962	Sterimol/L: 15.6924

Surface and Volume Properties
Accessible surface: 470.453	Positive charged surface: 354.32	Negative charged surface: 116.133	Volume: 242.625
Hydrophobic surface: 263.325	Hydrophilic surface: 207.128

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03204567
PUBCHEM-ZINC05116916