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MMsINC code: MMs00577807

Type: Neutral
Formula: C₁₀H₁₅N₃O

SMILES:

O=C(N(C)c1ccccc1)NCCN

InChI:

InChI=1/C10H15N3O/c1-13(10(14)12-8-7-11)9-5-3-2-4-6-9/h2-6H,7-8,11H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3403 kcal/mol

Physical Properties
Molecular Weight: 193.25 g/mol	logS: -1.01356	SlogP: 0.7911	Reactive groups: 0

Topological Properties
Globularity: 0.0656116	Sterimol/B1: 2.16027	Sterimol/B2: 2.23618	Sterimol/B3: 4.09408
Sterimol/B4: 5.60881	Sterimol/L: 14.4591

Surface and Volume Properties
Accessible surface: 427.086	Positive charged surface: 310.531	Negative charged surface: 116.556	Volume: 198.875
Hydrophobic surface: 323.91	Hydrophilic surface: 103.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00577808
CHEMBLOCK-ZINC04769779