MMsINC Database Search


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MMsINC code: MMs03454385

Type: Neutral
Formula: C₁₀H₁₄N₆O₂

SMILES:

OCC1CN(n2c3ncnc(N)c3nc2)C1CO

InChI:

InChI=1/C10H14N6O2/c11-9-8-10(13-4-12-9)16(5-14-8)15-1-6(2-17)7(15)3-18/h4-7,17-18H,1-3H2,(H2,11,12,13)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3008 kcal/mol

Physical Properties
Molecular Weight: 250.262 g/mol	logS: -0.99105	SlogP: -1.6705	Reactive groups: 0

Topological Properties
Globularity: 0.100644	Sterimol/B1: 2.53816	Sterimol/B2: 3.30659	Sterimol/B3: 4.45881
Sterimol/B4: 4.92863	Sterimol/L: 13.9248

Surface and Volume Properties
Accessible surface: 458.081	Positive charged surface: 319.283	Negative charged surface: 87.4797	Volume: 222.75
Hydrophobic surface: 187.497	Hydrophilic surface: 270.584

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.