MMsINC Database Search


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MMsINC code: MMs02828933

Type: Neutral
Formula: C₁₀H₁₄N₅O₅P

SMILES:

P(O)(O)(=O)C1OC(CC1)Cn1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.30648 kcal/mol

Physical Properties
Molecular Weight: 315.226 g/mol	logS: -1.0073	SlogP: -1.5483	Reactive groups: 0

Topological Properties
Globularity: 0.104362	Sterimol/B1: 2.50542	Sterimol/B2: 2.57718	Sterimol/B3: 3.68427
Sterimol/B4: 7.93601	Sterimol/L: 12.8035

Surface and Volume Properties
Accessible surface: 487.584	Positive charged surface: 332.492	Negative charged surface: 155.093	Volume: 249.5
Hydrophobic surface: 199.055	Hydrophilic surface: 288.529

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.