MMsINC Database Search


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MMsINC code: MMs02381641

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2cc1

InChI:

InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7+,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7599 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -1.30544	SlogP: -1.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0957827	Sterimol/B1: 2.42179	Sterimol/B2: 3.60284	Sterimol/B3: 3.71591
Sterimol/B4: 6.10554	Sterimol/L: 13.815

Surface and Volume Properties
Accessible surface: 461.567	Positive charged surface: 345.043	Negative charged surface: 111.51	Volume: 228.625
Hydrophobic surface: 190.031	Hydrophilic surface: 271.536

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

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.