MMsINC Database Search


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MMsINC code: MMs02126878

Type: Neutral
Formula: C₉H₁₁N₃O

SMILES:

O=C(NN=C(C)C)c1cccnc1

InChI:

InChI=1/C9H11N3O/c1-7(2)11-12-9(13)8-4-3-5-10-6-8/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8964 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -0.82563	SlogP: 1.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0124869	Sterimol/B1: 2.09838	Sterimol/B2: 2.11233	Sterimol/B3: 2.51388
Sterimol/B4: 5.32482	Sterimol/L: 13.1732

Surface and Volume Properties
Accessible surface: 392.705	Positive charged surface: 255.787	Negative charged surface: 136.917	Volume: 175.125
Hydrophobic surface: 312.074	Hydrophilic surface: 80.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.