MMsINC Database Search


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MMsINC code: MMs02402959

Type: Neutral
Formula: C₉H₁₀N₄O₃

SMILES:

O=C(N)c1cc(N2CC2)c([N+](=O)[O-])cc1N

InChI:

InChI=1/C9H10N4O3/c10-6-4-8(13(15)16)7(12-1-2-12)3-5(6)9(11)14/h3-4H,1-2,10H2,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.541 kcal/mol

Physical Properties
Molecular Weight: 222.204 g/mol	logS: -2.22436	SlogP: 0.0959	Reactive groups: 1

Topological Properties
Globularity: 0.040361	Sterimol/B1: 2.27552	Sterimol/B2: 3.28731	Sterimol/B3: 3.46906
Sterimol/B4: 5.99181	Sterimol/L: 10.9922

Surface and Volume Properties
Accessible surface: 386.243	Positive charged surface: 210.784	Negative charged surface: 175.458	Volume: 188.125
Hydrophobic surface: 164.548	Hydrophilic surface: 221.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.