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MMsINC code: MMs02390013

Type: Neutral
Formula: C₉H₁₃N₄O₇P

SMILES:

P1(OC2C(OC(n3cnc(C(=O)N)c3N)C2O)CO1)(O)=O

InChI:

InChI=1/C9H13N4O7P/c10-7-4(8(11)15)12-2-13(7)9-5(14)6-3(19-9)1-18-21(16,17)20-6/h2-3,5-6,9,14H,1,10H2,(H2,11,15)(H,16,17)/t3-,5-,6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7836 kcal/mol

Physical Properties
Molecular Weight: 320.198 g/mol	logS: -0.36902	SlogP: -2.6364	Reactive groups: 0

Topological Properties
Globularity: 0.0918921	Sterimol/B1: 2.32011	Sterimol/B2: 3.20301	Sterimol/B3: 4.3422
Sterimol/B4: 5.22499	Sterimol/L: 15.0109

Surface and Volume Properties
Accessible surface: 473.267	Positive charged surface: 304.333	Negative charged surface: 168.934	Volume: 238.5
Hydrophobic surface: 147.203	Hydrophilic surface: 326.064

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02390014
NCID-ZINC04531669