MMsINC Database Search


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MMsINC code: MMs02466873

Type: Neutral
Formula: C₁₀H₁₇N₄O₆P

SMILES:

P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)(N)N

InChI:

InChI=1/C10H17N4O6P/c1-5-3-14(10(17)13-9(5)16)8-2-6(15)7(20-8)4-19-21(11,12)18/h3,6-8,15H,2,4H2,1H3,(H4,11,12,18)(H,13,16,17)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-54.5174 kcal/mol

Physical Properties
Molecular Weight: 320.242 g/mol	logS: -0.43357	SlogP: -2.1102	Reactive groups: 0

Topological Properties
Globularity: 0.101079	Sterimol/B1: 2.11336	Sterimol/B2: 3.13907	Sterimol/B3: 4.05288
Sterimol/B4: 8.15205	Sterimol/L: 14.5129

Surface and Volume Properties
Accessible surface: 533.927	Positive charged surface: 346.248	Negative charged surface: 187.68	Volume: 262.625
Hydrophobic surface: 205.722	Hydrophilic surface: 328.205

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.