MMsINC Database Search


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MMsINC code: MMs00090444

Type: Neutral
Formula: C₁₂H₁₆N₄O

SMILES:

O=C(NN=C1CCN(CC1)C)c1ccncc1

InChI:

InChI=1/C12H16N4O/c1-16-8-4-11(5-9-16)14-15-12(17)10-2-6-13-7-3-10/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0461 kcal/mol

Physical Properties
Molecular Weight: 232.287 g/mol	logS: -0.62148	SlogP: 0.893	Reactive groups: 0

Topological Properties
Globularity: 0.0377294	Sterimol/B1: 2.56009	Sterimol/B2: 3.266	Sterimol/B3: 3.95739
Sterimol/B4: 5.232	Sterimol/L: 15.4676

Surface and Volume Properties
Accessible surface: 469.398	Positive charged surface: 361.544	Negative charged surface: 107.854	Volume: 230.75
Hydrophobic surface: 387.505	Hydrophilic surface: 81.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00090445
ASINEX-ZINC00197079