MMsINC Database Search


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MMsINC code: MMs00613837

Type: Neutral
Formula: C₁₀H₁₂N₆O₃

SMILES:

O=C(Nc1ccccc1)N1CNC(NC1)=N[N+](=O)[O-]

InChI:

InChI=1/C10H12N6O3/c17-10(13-8-4-2-1-3-5-8)15-6-11-9(12-7-15)14-16(18)19/h1-5H,6-7H2,(H,13,17)(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.2528 kcal/mol

Physical Properties
Molecular Weight: 264.245 g/mol	logS: -1.86323	SlogP: 0.176	Reactive groups: 1

Topological Properties
Globularity: 0.0574591	Sterimol/B1: 3.08445	Sterimol/B2: 3.70085	Sterimol/B3: 4.20508
Sterimol/B4: 4.44596	Sterimol/L: 15.1947

Surface and Volume Properties
Accessible surface: 463.137	Positive charged surface: 257.22	Negative charged surface: 205.916	Volume: 225.25
Hydrophobic surface: 248.05	Hydrophilic surface: 215.087

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.