MMsINC Database Search


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MMsINC code: MMs02336939

Type: Neutral
Formula: C₁₀H₁₄N₆O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=C(N)N(N)C(=O)c2nc1

InChI:

InChI=1/C10H14N6O4/c11-10-14-8-7(9(19)16(10)12)13-3-15(8)6-1-4(18)5(2-17)20-6/h3-6,17-18H,1-2,12H2,(H2,11,14)/t4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6857 kcal/mol

Physical Properties
Molecular Weight: 282.26 g/mol	logS: -1.0499	SlogP: -2.105	Reactive groups: 0

Topological Properties
Globularity: 0.0717061	Sterimol/B1: 2.29678	Sterimol/B2: 3.73681	Sterimol/B3: 3.74093
Sterimol/B4: 6.02099	Sterimol/L: 14.594

Surface and Volume Properties
Accessible surface: 484.942	Positive charged surface: 363.75	Negative charged surface: 121.192	Volume: 233.25
Hydrophobic surface: 179.46	Hydrophilic surface: 305.482

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.