MMsINC Database Search


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MMsINC code: MMs03168792

Type: Neutral
Formula: C₉H₁₀N₄O

SMILES:

O=NN(Cc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C9H10N4O/c1-13(12-14)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5291 kcal/mol

Physical Properties
Molecular Weight: 190.206 g/mol	logS: -1.81025	SlogP: 1.9425	Reactive groups: 0

Topological Properties
Globularity: 0.0885173	Sterimol/B1: 2.39653	Sterimol/B2: 3.14581	Sterimol/B3: 4.09026
Sterimol/B4: 4.76448	Sterimol/L: 11.8688

Surface and Volume Properties
Accessible surface: 389.575	Positive charged surface: 230.828	Negative charged surface: 158.747	Volume: 178.625
Hydrophobic surface: 338.413	Hydrophilic surface: 51.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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.