MMsINC Database Search


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MMsINC code: MMs02750598

Type: Neutral
Formula: C₁₀H₁₅N₃O

SMILES:

O=C(N(CCC)c1ncc(N)cc1)C

InChI:

InChI=1/C10H15N3O/c1-3-6-13(8(2)14)10-5-4-9(11)7-12-10/h4-5,7H,3,6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8743 kcal/mol

Physical Properties
Molecular Weight: 193.25 g/mol	logS: -0.79132	SlogP: 1.4267	Reactive groups: 0

Topological Properties
Globularity: 0.0557704	Sterimol/B1: 2.20061	Sterimol/B2: 2.50473	Sterimol/B3: 3.11276
Sterimol/B4: 6.77086	Sterimol/L: 12.0856

Surface and Volume Properties
Accessible surface: 407.288	Positive charged surface: 289.266	Negative charged surface: 118.022	Volume: 196.125
Hydrophobic surface: 276.367	Hydrophilic surface: 130.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.