MMsINC Database Search


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MMsINC code: MMs01226920

Type: Neutral
Formula: C₁₁H₁₄N₆O

SMILES:

O=C(N)C1CCN(CC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C11H14N6O/c12-9(18)7-1-3-17(4-2-7)11-8-10(14-5-13-8)15-6-16-11/h5-7H,1-4H2,(H2,12,18)(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8511 kcal/mol

Physical Properties
Molecular Weight: 246.274 g/mol	logS: -2.29803	SlogP: 0.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0516428	Sterimol/B1: 2.51516	Sterimol/B2: 2.7077	Sterimol/B3: 3.47067
Sterimol/B4: 6.79987	Sterimol/L: 13.7339

Surface and Volume Properties
Accessible surface: 444.532	Positive charged surface: 363.176	Negative charged surface: 81.3563	Volume: 221.125
Hydrophobic surface: 230.734	Hydrophilic surface: 213.798

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.