MMsINC Database Search


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MMsINC code: MMs02219653

Type: Neutral
Formula: C₉H₁₂N₄O

SMILES:

O=C(N)c1ccc(N=NN(C)C)cc1

InChI:

InChI=1/C9H12N4O/c1-13(2)12-11-8-5-3-7(4-6-8)9(10)14/h3-6H,1-2H3,(H2,10,14)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3239 kcal/mol

Physical Properties
Molecular Weight: 192.222 g/mol	logS: -1.47881	SlogP: 1.3458	Reactive groups: 0

Topological Properties
Globularity: 0.00991232	Sterimol/B1: 2.37686	Sterimol/B2: 2.51328	Sterimol/B3: 3.0417
Sterimol/B4: 4.60528	Sterimol/L: 13.9408

Surface and Volume Properties
Accessible surface: 419.163	Positive charged surface: 296.881	Negative charged surface: 122.282	Volume: 189.25
Hydrophobic surface: 313.15	Hydrophilic surface: 106.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.