MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03809856

Type: Neutral
Formula: C₁₀H₁₅N₆O₄P

SMILES:

P(O)(O)(=O)C1NC(CC1)Cn1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H15N6O4P/c11-10-14-8-7(9(17)15-10)12-4-16(8)3-5-1-2-6(13-5)21(18,19)20/h4-6,13H,1-3H2,(H2,18,19,20)(H3,11,14,15,17)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.555237 kcal/mol

Physical Properties
Molecular Weight: 314.242 g/mol	logS: -0.6316	SlogP: -1.9753	Reactive groups: 0

Topological Properties
Globularity: 0.109191	Sterimol/B1: 2.39088	Sterimol/B2: 2.72289	Sterimol/B3: 4.72476
Sterimol/B4: 6.17457	Sterimol/L: 14.4886

Surface and Volume Properties
Accessible surface: 511.347	Positive charged surface: 344.219	Negative charged surface: 167.128	Volume: 254.25
Hydrophobic surface: 190.763	Hydrophilic surface: 320.584

Pharmacophoric Properties
Hydrogen bond donors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.