MMsINC Database Search


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MMsINC code: MMs02234333

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(N)C(NC(=O)CN)Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c12-7-10(15)14-9(11(13)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,16)(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4998 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.5624	SlogP: -0.84213	Reactive groups: 0

Topological Properties
Globularity: 0.153253	Sterimol/B1: 2.76645	Sterimol/B2: 3.07888	Sterimol/B3: 3.72677
Sterimol/B4: 7.50127	Sterimol/L: 11.2605

Surface and Volume Properties
Accessible surface: 445.629	Positive charged surface: 285.006	Negative charged surface: 160.622	Volume: 216.5
Hydrophobic surface: 251.326	Hydrophilic surface: 194.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02234334
NCID-ZINC01575522