MMsINC Database Search


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MMsINC code: MMs02828539

Type: Neutral
Formula: C₇H₉N₂O₃P

SMILES:

P1(Oc2c(nccc2)CN1)(OC)=O

InChI:

InChI=1/C7H9N2O3P/c1-11-13(10)9-5-6-7(12-13)3-2-4-8-6/h2-4H,5H2,1H3,(H,9,10)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.37576 kcal/mol

Physical Properties
Molecular Weight: 200.134 g/mol	logS: -0.02793	SlogP: 0.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0499308	Sterimol/B1: 2.71921	Sterimol/B2: 3.54944	Sterimol/B3: 3.56219
Sterimol/B4: 4.56767	Sterimol/L: 12.3139

Surface and Volume Properties
Accessible surface: 366.14	Positive charged surface: 263.346	Negative charged surface: 102.794	Volume: 166.75
Hydrophobic surface: 266.657	Hydrophilic surface: 99.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.