MMsINC Database Search


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MMsINC code: MMs02328348

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=C(NN)c1cc(C)c(cc1N)C

InChI:

InChI=1/C9H13N3O/c1-5-3-7(9(13)12-11)8(10)4-6(5)2/h3-4H,10-11H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.531 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -2.28565	SlogP: 0.48914	Reactive groups: 0

Topological Properties
Globularity: 0.0203425	Sterimol/B1: 2.15377	Sterimol/B2: 2.24649	Sterimol/B3: 2.60369
Sterimol/B4: 7.02388	Sterimol/L: 11.7582

Surface and Volume Properties
Accessible surface: 379.566	Positive charged surface: 248.642	Negative charged surface: 130.924	Volume: 175.75
Hydrophobic surface: 209.154	Hydrophilic surface: 170.412

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.