MMsINC Database Search


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MMsINC code: MMs02630821

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2nc(nc(OC)c2nc1)N

InChI:

InChI=1/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9389 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -2.01911	SlogP: -0.8467	Reactive groups: 0

Topological Properties
Globularity: 0.0620113	Sterimol/B1: 2.38418	Sterimol/B2: 3.08216	Sterimol/B3: 3.8373
Sterimol/B4: 6.22753	Sterimol/L: 14.7825

Surface and Volume Properties
Accessible surface: 502.107	Positive charged surface: 405.609	Negative charged surface: 96.4977	Volume: 244.5
Hydrophobic surface: 249.095	Hydrophilic surface: 253.012

Pharmacophoric Properties
Hydrogen bond donors: 3	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.