MMsINC Database Search


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MMsINC code: MMs01962600

Type: Neutral
Formula: C₁₀H₁₂N₅O-

SMILES:

O=C(NC=1N[N-]N(N=1)C)Cc1ccccc1

InChI:

InChI=1/C10H12N5O/c1-15-13-10(12-14-15)11-9(16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,12,13,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3315 kcal/mol

Physical Properties
Molecular Weight: 218.24 g/mol	logS: -1.77216	SlogP: 0.35497	Reactive groups: 0

Topological Properties
Globularity: 0.0832428	Sterimol/B1: 2.02943	Sterimol/B2: 3.61819	Sterimol/B3: 3.62019
Sterimol/B4: 5.84234	Sterimol/L: 13.8652

Surface and Volume Properties
Accessible surface: 452.65	Positive charged surface: 302.288	Negative charged surface: 150.362	Volume: 205.375
Hydrophobic surface: 316.611	Hydrophilic surface: 136.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	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.