MMsINC Database Search


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MMsINC code: MMs02442091

Type: Neutral
Formula: C₁₁H₁₄N₆O₂

SMILES:

O=C1N(CCC1n1c2ncnc(N)c2nc1)CCO

InChI:

InChI=1/C11H14N6O2/c12-9-8-10(14-5-13-9)17(6-15-8)7-1-2-16(3-4-18)11(7)19/h5-7,18H,1-4H2,(H2,12,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1121 kcal/mol

Physical Properties
Molecular Weight: 262.273 g/mol	logS: -1.61274	SlogP: -0.7303	Reactive groups: 0

Topological Properties
Globularity: 0.111121	Sterimol/B1: 2.42467	Sterimol/B2: 3.39786	Sterimol/B3: 4.18552
Sterimol/B4: 5.64483	Sterimol/L: 14.6611

Surface and Volume Properties
Accessible surface: 472.289	Positive charged surface: 378.13	Negative charged surface: 94.1582	Volume: 232.875
Hydrophobic surface: 244.051	Hydrophilic surface: 228.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.