MMsINC Database Search


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MMsINC code: MMs02146745

Type: Neutral
Formula: C₁₁H₁₂N₆O

SMILES:

O=C(NC)NNc1nc(ccn1)-c1cccnc1

InChI:

InChI=1/C11H12N6O/c1-12-11(18)17-16-10-14-6-4-9(15-10)8-3-2-5-13-7-8/h2-7H,1H3,(H2,12,17,18)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6814 kcal/mol

Physical Properties
Molecular Weight: 244.258 g/mol	logS: -1.76712	SlogP: 0.7945	Reactive groups: 0

Topological Properties
Globularity: 0.00366165	Sterimol/B1: 2.37494	Sterimol/B2: 2.37545	Sterimol/B3: 3.29704
Sterimol/B4: 6.94642	Sterimol/L: 15.2575

Surface and Volume Properties
Accessible surface: 475.009	Positive charged surface: 349.022	Negative charged surface: 120.016	Volume: 225.625
Hydrophobic surface: 323.461	Hydrophilic surface: 151.548

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.