MMsINC Database Search


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MMsINC code: MMs02679804

Type: Neutral
Formula: C₁₁H₁₁N₇O

SMILES:

O=C(N)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C11H11N7O/c1-6-13-8-3-2-7(4-9(8)14-6)11-15-17-18(16-11)5-10(12)19/h2-4H,5H2,1H3,(H2,12,19)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8525 kcal/mol

Physical Properties
Molecular Weight: 257.257 g/mol	logS: -2.60568	SlogP: 0.27652	Reactive groups: 0

Topological Properties
Globularity: 0.0246335	Sterimol/B1: 3.01231	Sterimol/B2: 3.15032	Sterimol/B3: 3.58602
Sterimol/B4: 4.59998	Sterimol/L: 16.7068

Surface and Volume Properties
Accessible surface: 487.285	Positive charged surface: 291.803	Negative charged surface: 195.483	Volume: 228.25
Hydrophobic surface: 266.648	Hydrophilic surface: 220.637

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.