MMsINC Database Search


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MMsINC code: MMs03469440

Type: Neutral
Formula: C₉H₁₃N₄O₅P

SMILES:

P(O)(O)(=O)COCCn1c2c(nc1)C(=O)NC(N)=C2

InChI:

InChI=1/C9H13N4O5P/c10-7-3-6-8(9(14)12-7)11-4-13(6)1-2-18-5-19(15,16)17/h3-4H,1-2,5H2,(H3,10,12,14)(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.101 kcal/mol

Physical Properties
Molecular Weight: 288.2 g/mol	logS: 0.04521	SlogP: -1.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0935636	Sterimol/B1: 3.26635	Sterimol/B2: 3.5745	Sterimol/B3: 3.67067
Sterimol/B4: 5.46067	Sterimol/L: 13.8926

Surface and Volume Properties
Accessible surface: 480.525	Positive charged surface: 311.893	Negative charged surface: 168.632	Volume: 232
Hydrophobic surface: 173.779	Hydrophilic surface: 306.746

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.